(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid

C30H31ClF3NO5 — CID 68857547

IUPAC(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
SMILESCCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C30H31ClF3NO5/c1-3-29(28(37)38,40-4-2)17-21-9-15-26(16-10-21)39-20-27(36)35(19-23-7-13-25(31)14-8-23)18-22-5-11-24(12-6-22)30(32,33)34/h5-16H,3-4,17-20H2,1-2H3,(H,37,38)/t29-/m0/s1
InChIKeyJTDPTZLVZPSRCS-LJAQVGFWSA-N
MW578.03 g/mol
LogP6.78
Rot. Bonds13

About (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid

(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid (PubChem CID 68857547) has the molecular formula C30H31ClF3NO5 and a molecular weight of 578.03 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
PubChem CID68857547
Molecular FormulaC30H31ClF3NO5
Molecular Weight578.03 g/mol
Exact Mass577.18
IUPAC Name(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
SMILESCCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C30H31ClF3NO5/c1-3-29(28(37)38,40-4-2)17-21-9-15-26(16-10-21)39-20-27(36)35(19-23-7-13-25(31)14-8-23)18-22-5-11-24(12-6-22)30(32,33)34/h5-16H,3-4,17-20H2,1-2H3,(H,37,38)/t29-/m0/s1
InChIKeyJTDPTZLVZPSRCS-LJAQVGFWSA-N
XLogP6.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.03
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
CID 68854110
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 142389020
N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759
(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11179992
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 30129863
2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
N-(3-aminopropyl)-N-benzyl-2-(4-chlorophenoxy)acetamide
CID 120649279
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid (CID 68857547) is (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid is CCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The InChIKey is JTDPTZLVZPSRCS-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31ClF3NO5/c1-3-29(28(37)38,40-4-2)17-21-9-15-26(16-10-21)39-20-27(36)35(19-23-7-13-25(31)14-8-23)18-22-5-11-24(12-6-22)30(32,33)34/h5-16H,3-4,17-20H2,1-2H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid has a molecular weight of 578.03 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid is sourced from PubChem (CID 68857547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).